N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;bis(N-[4-[(1S,5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide);N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide

C118H149N13O17 — CID 159553060

About N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;bis(N-[4-[(1S,5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide);N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide

N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;bis(N-[4-[(1S,5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide);N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 159553060) has the molecular formula C118H149N13O17 and a molecular weight of 2021.56 g/mol. Its IUPAC name is N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;bis(N-[4-[(1S,5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide);N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;bis(N-[4-[(1S,5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide);N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• PubChem CID: 159553060
• Molecular Formula: C118H149N13O17
• Molecular Weight: 2021.56 g/mol
• Exact Mass: 2020.12
• IUPAC Name: N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;bis(N-[4-[(1S,5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide);N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• SMILES: C#Cc1cnc(C(=O)Nc2ccc(C3C[C@@]4(COC)CC[C@@](COC)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3C[C@@]4(COC)CC[C@@](COC)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Nc2ccc(C3C[C@]4(CO)CC[C@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(O)C[C@]4(CO)CC[C@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/2C31H39N3O4.C28H34N4O5.C28H37N3O4/c2*1-6-24-18-32-27(33-24)28(35)34-26-8-7-22(15-25(26)21-9-11-29(2,3)12-10-21)23-16-30(19-36-4)13-14-31(17-23,38-30)20-37-5;1-25(2)8-6-18(7-9-25)20-12-19(4-5-21(20)31-24(35)23-30-13-22(29-3)32-23)28(36)14-26(16-33)10-11-27(15-28,17-34)37-26;1-18-15-29-24(30-18)25(34)31-23-5-4-20(12-22(23)19-6-8-26(2,3)9-7-19)21-13-27(16-32)10-11-28(14-21,17-33)35-27/h2*1,7-9,15,18,23H,10-14,16-17,19-20H2,2-5H3,(H,32,33)(H,34,35);4-6,12-13,33-34,36H,7-11,14-17H2,1-2H3,(H,30,32)(H,31,35);4-6,12,15,21,32-33H,7-11,13-14,16-17H2,1-3H3,(H,29,30)(H,31,34)/t2*23?,30-,31+;26-,27+,28?;21?,27-,28+
• InChIKey: MFQHZFIGHOMXEJ-CPKADMPDSA-N
• XLogP: 20.16
• TPSA: 410.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2021.56
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;bis(N-[4-[(1S,5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide);N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The IUPAC name of N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;bis(N-[4-[(1S,5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide);N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 159553060) is N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;bis(N-[4-[(1S,5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide);N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;bis(N-[4-[(1S,5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide);N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;bis(N-[4-[(1S,5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide);N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3C[C@@]4(COC)CC[C@@](COC)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3C[C@@]4(COC)CC[C@@](COC)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Nc2ccc(C3C[C@]4(CO)CC[C@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(O)C[C@]4(CO)CC[C@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;bis(N-[4-[(1S,5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide);N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The InChIKey is MFQHZFIGHOMXEJ-CPKADMPDSA-N. The full InChI is InChI=1S/2C31H39N3O4.C28H34N4O5.C28H37N3O4/c2*1-6-24-18-32-27(33-24)28(35)34-26-8-7-22(15-25(26)21-9-11-29(2,3)12-10-21)23-16-30(19-36-4)13-14-31(17-23,38-30)20-37-5;1-25(2)8-6-18(7-9-25)20-12-19(4-5-21(20)31-24(35)23-30-13-22(29-3)32-23)28(36)14-26(16-33)10-11-27(15-28,17-34)37-26;1-18-15-29-24(30-18)25(34)31-23-5-4-20(12-22(23)19-6-8-26(2,3)9-7-19)21-13-27(16-32)10-11-28(14-21,17-33)35-27/h2*1,7-9,15,18,23H,10-14,16-17,19-20H2,2-5H3,(H,32,33)(H,34,35);4-6,12-13,33-34,36H,7-11,14-17H2,1-2H3,(H,30,32)(H,31,35);4-6,12,15,21,32-33H,7-11,13-14,16-17H2,1-3H3,(H,29,30)(H,31,34)/t2*23?,30-,31+;26-,27+,28?;21?,27-,28+.

What are the key properties of N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;bis(N-[4-[(1S,5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide);N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;bis(N-[4-[(1S,5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide);N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 2021.56 g/mol, XLogP of 20.16, 28 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;bis(N-[4-[(1S,5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide);N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 159553060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).